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Name |
SCH 527123 |
EINECS | N/A |
CAS No. | 473727-83-2 | Density | 1.346 g/cm3 |
PSA | 111.88000 | LogP | 2.97550 |
Solubility | N/A | Melting Point |
118-120 °C |
Formula | C21H23N3O5 | Boiling Point | 548.67 °C at 760 mmHg |
Molecular Weight | 397.431 | Flash Point | 285.626 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione; |
Article Data | 4 |
The SCH 527123, with the CAS registry number 473727-83-2, is also known as 3-[[3-[(Dimethylamino)carbonyl]-2-hydroxyphenyl]amino]-4-[[(R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione. This chemical's molecular formula is C21H23N3O5 and molecular weight is 397.42. What's more, its systematic name is called 2-Hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methyl-2-furyl)propyl]amino}-3,4-dioxo-1-cyclobuten-1-yl)amino]benzamide.
Physical properties about SCH 527123 are: (1)ACD/LogP: 1.046; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.04; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 3.65; (6)ACD/BCF (pH 7.4): 2.42; (7)ACD/KOC (pH 5.5): 87.71; (8)ACD/KOC (pH 7.4): 58.13; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 111.88 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 105.317 cm3; (15)Molar Volume: 295.168 cm3; (16)Polarizability: 41.751×10-24cm3; (17)Surface Tension: 63.142 dyne/cm; (18)Density: 1.346 g/cm3; (19)Flash Point: 285.626 °C; (20)Enthalpy of Vaporization: 85.928 kJ/mol; (21)Boiling Point: 548.67 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N(C)C)c1cccc(c1O)N/C2=C(/C(=O)C2=O)N[C@@H](c3oc(cc3)C)CC
(2) InChI: InChI=1S/C21H23N3O5/c1-5-13(15-10-9-11(2)29-15)22-16-17(20(27)19(16)26)23-14-8-6-7-12(18(14)25)21(28)24(3)4/h6-10,13,22-23,25H,5H2,1-4H3/t13-/m1/s1
(3) InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N